N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine

C53H38N2 — CID 121358497

About N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine

N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine (PubChem CID 121358497) has the molecular formula C53H38N2 and a molecular weight of 702.90 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine
• PubChem CID: 121358497
• Molecular Formula: C53H38N2
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.30
• IUPAC Name: N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine
• SMILES: CC1(C)c2ccccc2-c2cccc(N(c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3)c3ccc4ccc5ccccc5c4c3)c21
• InChI: InChI=1S/C53H38N2/c1-53(2)47-22-10-8-18-43(47)44-21-13-25-50(52(44)53)54(40-33-30-37-27-26-35-14-6-7-17-41(35)46(37)34-40)39-31-28-36(29-32-39)42-20-12-24-49-51(42)45-19-9-11-23-48(45)55(49)38-15-4-3-5-16-38/h3-34H,1-2H3
• InChIKey: UOCXWRVACLWCAR-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine?

The IUPAC name of N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine (CID 121358497) is N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine is CC1(C)c2ccccc2-c2cccc(N(c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3)c3ccc4ccc5ccccc5c4c3)c21.

What is the InChIKey of N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine?

The InChIKey is UOCXWRVACLWCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2/c1-53(2)47-22-10-8-18-43(47)44-21-13-25-50(52(44)53)54(40-33-30-37-27-26-35-14-6-7-17-41(35)46(37)34-40)39-31-28-36(29-32-39)42-20-12-24-49-51(42)45-19-9-11-23-48(45)55(49)38-15-4-3-5-16-38/h3-34H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine?

N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine has a molecular weight of 702.90 g/mol, XLogP of 14.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine is sourced from PubChem (CID 121358497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).